butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C34H47N6O14P — CID 42630009

About butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 42630009) has the molecular formula C34H47N6O14P and a molecular weight of 794.75 g/mol. Its IUPAC name is butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 42630009
• Molecular Formula: C34H47N6O14P
• Molecular Weight: 794.75 g/mol
• Exact Mass: 794.29
• IUPAC Name: butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCOC(=O)OC)OCOC(=O)OC)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H47N6O14P/c1-5-6-18-50-32(43)39-16-14-38(15-17-39)31(42)27(21-55(46,53-22-51-33(44)48-3)54-23-52-34(45)49-4)36-30(41)26-19-28(40-13-12-25(20-40)47-2)37-29(35-26)24-10-8-7-9-11-24/h7-11,19,25,27H,5-6,12-18,20-23H2,1-4H3,(H,36,41)/t25-,27-/m0/s1
• InChIKey: ZOHKNOIHQYSNDS-BDYUSTAISA-N
• XLogP: 3.26
• TPSA: 223.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.75
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 42630009) is butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCOC(=O)OC)OCOC(=O)OC)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The InChIKey is ZOHKNOIHQYSNDS-BDYUSTAISA-N. The full InChI is InChI=1S/C34H47N6O14P/c1-5-6-18-50-32(43)39-16-14-38(15-17-39)31(42)27(21-55(46,53-22-51-33(44)48-3)54-23-52-34(45)49-4)36-30(41)26-19-28(40-13-12-25(20-40)47-2)37-29(35-26)24-10-8-7-9-11-24/h7-11,19,25,27H,5-6,12-18,20-23H2,1-4H3,(H,36,41)/t25-,27-/m0/s1.

What are the key properties of butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 794.75 g/mol, XLogP of 3.26, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42630009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).